2-propylsulfanyl-2-pyridin-3-ylpropanoic acid

C11H15NO2S — CID 114987629

IUPAC2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
SMILESCCCSC(C)(C(=O)O)c1cccnc1
InChIInChI=1S/C11H15NO2S/c1-3-7-15-11(2,10(13)14)9-5-4-6-12-8-9/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyZNXHKUPRFZXBLJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.52
Rot. Bonds5

About 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid

2-propylsulfanyl-2-pyridin-3-ylpropanoic acid (PubChem CID 114987629) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
PubChem CID114987629
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
SMILESCCCSC(C)(C(=O)O)c1cccnc1
InChIInChI=1S/C11H15NO2S/c1-3-7-15-11(2,10(13)14)9-5-4-6-12-8-9/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyZNXHKUPRFZXBLJ-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114994633
2-(4-methylphenyl)-2-propylsulfanylpropanoic acid
CID 114994475
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
3-(propylamino)-3-pyridin-3-ylbutanoic acid
CID 65234305
(2S)-2-pyridin-3-ylbutan-2-amine
CID 93358668
3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
CID 70347165
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
CID 115164093
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid (CID 114987629) is 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid is CCCSC(C)(C(=O)O)c1cccnc1.
What is the InChIKey of 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid?
The InChIKey is ZNXHKUPRFZXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-7-15-11(2,10(13)14)9-5-4-6-12-8-9/h4-6,8H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid?
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-2-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 114987629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).